CompChem-Database: details for selected entry

ChEBI186592_s0 (101108)

FormulaC79H150O17P2
MW1433.99
InChIKeyYABXUGSGRSLWGV-IBDNXBFDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms248
Number_Heavy_Atoms98
Number_Rings0
Number_Bonds247
Rotat_Bonds85
Unbranched_Chain17
Chiral_Centers3
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP26.52
logP23.3423
PSA256.57
MR411.211
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1172.486
PM7_Total_Energy_ev-17112.86403
PM7_Electronic_Energy_ev-320821.00649
PM7_Dipole_Debye4.75224
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.5
PM7_LUMO_Energy_ev-0.62
PM7_COSMO_Area_square_ang1275.25
PM7_COSMO_Volue_cubic_ang2044.97
PM7_Electron_Affinity_ev0.62
PM7_Ionization_Energy_ev9.5
PM7_Energy_Gap_ev8.88
PM7_Global_Hardness_ev4.44
PM7_Global_Softness_ev0.22522522522522523
PM7_Chemical_Potential_ev-5.06
PM7_Electronigativity_ev5.06
PM7_Back_Donation_Energy_ev-1.11
PM7_Electrophilicity_ev2.883288288288288
OPENEYE_Name[(2~{R})-3-[[(2~{S})-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] octadecanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O)O)O
InChI1/C79H150O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h34-35,37-38,73-75,80H,5-33,36,39-72H2,1-4H3,(H,85,86)(H,87,88)/f/h85,87H
InChI_3D1S/C79H150O17P2/c1-5-9-13-17-21-25-29-33-36-40-44-48-52-56-60-64-77(82)90-70-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(69-89-76(81)63-59-55-51-47-43-39-32-28-24-20-16-12-8-4)95-78(83)65-61-57-53-49-45-41-37-34-30-26-22-18-14-10-6-2/h34-35,37-38,73-75,80H,5-33,36,39-72H2,1-4H3,(H,85,86)(H,87,88)/b37-34-,38-35-/t73-,74+,75+/m0/s1
AuxInfo1/1/N:12,9,10,11,24,21,22,23,36,33,34,35,48,45,46,47,56,51,52,55,60,39,40,59,64,27,28,63,68,15,16,67,70,3,4,69,1,2,65,66,13,14,61,62,25,26,57,58,37,38,53,54,49,50,41,42,43,44,29,30,31,32,17,18,19,20,75,76,71,72,73,74,79,77,78,5,6,7,8,86,80,81,82,83,84,87,85,88,89,90,95,96,93,94,91,92,97,98/E:(85,86)(87,88)/F:12,9,10,11,24,21,22,23,36,33,34,35,48,45,46,47,56,51,52,55,60,39,40,59,64,27,28,63,68,15,16,67,70,3,4,69,1,2,65,66,13,14,61,62,25,26,57,58,37,38,53,54,49,50,41,42,43,44,29,30,31,32,17,18,19,20,75,76,71,72,73,74,79,77,78,5,6,7,8,86,80,81,82,83,87,84,88,85,89,90,95,96,93,94,91,92,97,98/rA:248cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s43;s38s44;s39s45;s40s46;s41;s42;s47;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63s65;s64;s66;s68s69;;;;;;;s71s73;s72s74;s75s76;d5;d6;d7;d8;;;s79;;;s5s71;s6s72;s7s77;s8s78;s73;s74;s75;s76;d84s87s93s95;d85s88s94s96;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s73;s74;s74;s75;s75;s76;s76;s77;s78;s79;s86;s87;s88;/rC:;9.6962,-1.3301,0;-.5,-.866,0;9.1962,-2.1962,0;-6.5981,8.1603,0;5.9282,8.4641,0;-4,6.9282,0;5.6962,5.5981,0;-8.5,-.866,0;13.1962,-9.1244,0;-6.5981,23.1603,0;20.6506,16.9641,0;-.5,.866,0;9.1962,-.4641,0;-1.5,-.866,0;9.6962,-3.0622,0;-6.5981,9.1603,0;6.7942,8.9641,0;-3.5,6.0622,0;6.1962,4.7321,0;-7.5,-.866,0;12.6962,-8.2583,0;-6.5981,22.1603,0;19.7846,16.4641,0;-1,1.7321,0;8.6962,.4019,0;-2.5,-.866,0;10.1962,-3.9282,0;-6.5981,10.1603,0;7.6603,9.4641,0;-3,5.1962,0;6.6962,3.866,0;-6.5,-.866,0;12.1962,-7.3923,0;-6.5981,21.1603,0;18.9186,15.9641,0;-1.5,2.5981,0;8.1962,1.2679,0;-3.5,-.866,0;10.6962,-4.7942,0;-6.5981,11.1603,0;8.5263,9.9641,0;-2.5,4.3301,0;7.1962,3,0;-5.5,-.866,0;11.6962,-6.5263,0;-6.5981,20.1603,0;18.0526,15.4641,0;-2,3.4641,0;7.6962,2.134,0;-4.5,-.866,0;11.1962,-5.6603,0;-6.5981,12.1603,0;9.3923,10.4641,0;-6.5981,19.1603,0;17.1865,14.9641,0;-6.5981,13.1603,0;10.2583,10.9641,0;-6.5981,18.1603,0;16.3205,14.4641,0;-6.5981,14.1603,0;11.1244,11.4641,0;-6.5981,17.1603,0;15.4545,13.9641,0;-6.5981,15.1603,0;11.9904,11.9641,0;-6.5981,16.1603,0;14.5885,13.4641,0;12.8564,12.4641,0;13.7224,12.9641,0;-4.866,8.1603,0;5.0622,6.9641,0;-3.134,9.1603,0;3.3301,5.9641,0;-.4019,8.4282,0;.5981,6.6962,0;-4,8.6603,0;4.1962,6.4641,0;.0981,7.5622,0;-7.4641,7.6603,0;5.0622,8.9641,0;-5,6.9282,0;6.1962,6.4641,0;-1.9019,11.0263,0;2.0981,4.0981,0;.9641,8.0622,0;-.5359,10.6603,0;.7321,4.4641,0;-5.7321,7.6603,0;5.9282,7.4641,0;-3.5,7.7942,0;4.6962,5.5981,0;-2.268,9.6603,0;2.4641,5.4641,0;-.9019,9.2942,0;1.0981,5.8301,0;-1.4019,10.1603,0;1.5981,4.9641,0;.5,0,0;10.1962,-1.3301,0;-.25,-1.299,0;8.6962,-2.1962,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;13.6292,-8.8744,0;12.7631,-9.3744,0;13.4462,-9.5574,0;-7.0981,23.1603,0;-6.0981,23.1603,0;-6.5981,23.6603,0;20.9006,16.5311,0;20.4006,17.3971,0;21.0837,17.2141,0;-.067,1.116,0;-.933,.616,0;8.7631,-.7141,0;9.6292,-.2141,0;-1.5,-.366,0;-1.5,-1.366,0;10.1292,-2.8122,0;9.2631,-3.3122,0;-7.0981,9.1603,0;-6.0981,9.1603,0;6.5442,9.3971,0;7.0442,8.5311,0;-3.933,5.8122,0;-3.067,6.3122,0;6.6292,4.9821,0;5.7631,4.4821,0;-7.5,-.366,0;-7.5,-1.366,0;12.2631,-8.5083,0;13.1292,-8.0083,0;-6.0981,22.1603,0;-7.0981,22.1603,0;19.5346,16.8971,0;20.0346,16.0311,0;-.567,1.9821,0;-1.433,1.4821,0;8.2631,.1519,0;9.1292,.6519,0;-2.5,-1.366,0;-2.5,-.366,0;10.6292,-3.6782,0;9.7631,-4.1782,0;-7.0981,10.1603,0;-6.0981,10.1603,0;7.4103,9.8971,0;7.9103,9.0311,0;-3.433,4.9462,0;-2.567,5.4462,0;7.1292,4.116,0;6.2631,3.616,0;-6.5,-.366,0;-6.5,-1.366,0;11.7631,-7.6423,0;12.6292,-7.1423,0;-6.0981,21.1603,0;-7.0981,21.1603,0;18.6686,16.3971,0;19.1686,15.5311,0;-1.067,2.8481,0;-1.933,2.3481,0;7.7631,1.0179,0;8.6292,1.5179,0;-3.5,-1.366,0;-3.5,-.366,0;11.1292,-4.5442,0;10.2631,-5.0442,0;-7.0981,11.1603,0;-6.0981,11.1603,0;8.2763,10.3971,0;8.7763,9.5311,0;-2.933,4.0801,0;-2.067,4.5801,0;7.6292,3.25,0;6.7631,2.75,0;-5.5,-.366,0;-5.5,-1.366,0;11.2631,-6.7763,0;12.1292,-6.2763,0;-6.0981,20.1603,0;-7.0981,20.1603,0;17.8026,15.8971,0;18.3026,15.0311,0;-1.567,3.7141,0;-2.433,3.2141,0;7.2631,1.884,0;8.1292,2.384,0;-4.5,-1.366,0;-4.5,-.366,0;11.6292,-5.4103,0;10.7631,-5.9103,0;-7.0981,12.1603,0;-6.0981,12.1603,0;9.1423,10.8971,0;9.6423,10.0311,0;-6.0981,19.1603,0;-7.0981,19.1603,0;16.9365,15.3971,0;17.4365,14.5311,0;-7.0981,13.1603,0;-6.0981,13.1603,0;10.0083,11.3971,0;10.5083,10.5311,0;-6.0981,18.1603,0;-7.0981,18.1603,0;16.0705,14.8971,0;16.5705,14.0311,0;-7.0981,14.1603,0;-6.0981,14.1603,0;10.8744,11.8971,0;11.3744,11.0311,0;-6.0981,17.1603,0;-7.0981,17.1603,0;15.2045,14.3971,0;15.7045,13.5311,0;-7.0981,15.1603,0;-6.0981,15.1603,0;11.7404,12.3971,0;12.2404,11.5311,0;-6.0981,16.1603,0;-7.0981,16.1603,0;14.3385,13.8971,0;14.8385,13.0311,0;13.1064,12.0311,0;12.6064,12.8971,0;13.4724,13.3971,0;13.9724,12.5311,0;-5.116,8.5933,0;-4.616,7.7272,0;4.8122,7.3971,0;5.3122,6.5311,0;-3.384,9.5933,0;-2.884,8.7272,0;3.5801,5.5311,0;3.0801,6.3971,0;-.8349,8.1782,0;.0311,8.6782,0;1.0311,6.9462,0;.1651,6.4462,0;-4.25,9.0933,0;3.9462,6.8971,0;-.3349,7.3122,0;.9641,8.5622,0;-.5359,11.1603,0;.7321,3.9641,0;
DuplicatesChEBI186592_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186592_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186592_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186592_s0.sdf